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ENAMINE-ZINC03375009

 MMsINC code: MMs01403830
Type: Ionized
Formula: C8H7BrNO4S-
SMILES:   Brc1ccc(S(=O)(=O)NC)cc1C(=O)[O-]
InChI:   InChI=1/C8H8BrNO4S/c1-10-15(13,14)5-2-3-7(9)6(4-5)8(11)12/h2-4,10H,1H3,(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=7.70967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.117 g/mol  logS: -2.5431  SlogP: -0.2793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141502  Sterimol/B1: 2.56411  Sterimol/B2: 3.6204  Sterimol/B3: 4.66533
  Sterimol/B4: 5.25073  Sterimol/L: 11.5327 
 
 Surface and Volume Properties
  Accessible surface: 410.804  Positive charged surface: 159.455  Negative charged surface: 251.348  Volume: 202.125
  Hydrophobic surface: 241.658  Hydrophilic surface: 169.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01403829
ENAMINE-ZINC03375009